A b i n i t i o effective core potentials including relativistic effects. III. Ground state Au2 calculations
- 1 January 1979
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 70 (1) , 288-292
- https://doi.org/10.1063/1.437188
Abstract
SCF calculations have been carried out for the ground 1Σ+g(0+g) state of Au2 using a variety of ab initio effective core potentials (EP). The effective core potentials studied both include a two‐component relativistic EP (REP) that includes spin–orbit effects and also averaged relativistic EP (AREP) and a nonrelativistic EP (NREP). All‐electron nonrelativistic calculations were also performed. The values of spectroscopic constants obtained from these calculations indicate that relativistic effects account for a decrease in Re of over 0.3 Å and an increase in the bond energy of the order of 1 eV. Various intercomparisons indicate the general validity of effective potential methods, properly applied, but also show certain limitations. In particular, the NREP results agree well with the all‐electron, nonrelativistic calculations. Also, various relativistic effective‐potential methods agree for SCF calculations provided both the basis sets and the EP are carried to sufficiently high order in angular quantum number. The bond distance calculated relativistically agrees very well with experiment.Keywords
This publication has 13 references indexed in Scilit:
- A b i n i t i o effective core potentials including relativistic effects. IV. Potential energy curves for the ground and several excited states of Au2The Journal of Chemical Physics, 1979
- A b i n i t i o effective core potentials including relativistic effects. III. Ground state Au2 calculationsThe Journal of Chemical Physics, 1979
- A b i n i t i o studies of AuH, AuCl, HgH and HgCl2 using relativistic effective core potentialsThe Journal of Chemical Physics, 1978
- A b i n i t i o effective core potentials including relativistic effects. II. Potential energy curves for Xe2, Xe+2, and Xe*2The Journal of Chemical Physics, 1978
- Relativistic effects in a b i n i t i o effective core potentials for molecular calculations. Applications to the uranium atomThe Journal of Chemical Physics, 1978
- Relativistic and nonrelativistic effective core potentials for xenon. Applications to XeF, Xe2, and Xe2+The Journal of Chemical Physics, 1978
- A b i n i t i o effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atomsThe Journal of Chemical Physics, 1977
- A b i n i t i o effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electronsThe Journal of Chemical Physics, 1976
- Relativistic self-consistent-field (RSCF) theory for closed-shell moleculesThe Journal of Chemical Physics, 1975
- Rotational analysis of bands of the gaseous Au2 moleculeTransactions of the Faraday Society, 1967